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IFLAB-ZINC05153375

 MMsINC code: MMs02075073
Type: Neutral
Formula: C14H16N2O3
SMILES:   O=C1N2CCc3cc(NC(=O)COC)cc(CC1)c23
InChI:   InChI=1/C14H16N2O3/c1-19-8-12(17)15-11-6-9-2-3-13(18)16-5-4-10(7-11)14(9)16/h6-7H,2-5,8H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.07537  SlogP: 1.10674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253913  Sterimol/B1: 2.6829  Sterimol/B2: 3.0328  Sterimol/B3: 4.29661
  Sterimol/B4: 4.8651  Sterimol/L: 15.8912 
 
 Surface and Volume Properties
  Accessible surface: 494.413  Positive charged surface: 372.594  Negative charged surface: 121.819  Volume: 243.875
  Hydrophobic surface: 390.868  Hydrophilic surface: 103.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.